ChemSpider 2D Image | 1,1'-[1,6-Hexanediylbis(oxy)]bis(2-chloro-4-methoxybenzene) | C20H24Cl2O4

1,1'-[1,6-Hexanediylbis(oxy)]bis(2-chloro-4-methoxybenzene)

  • Molecular FormulaC20H24Cl2O4
  • Average mass399.308 Da
  • Monoisotopic mass398.105164 Da
  • ChemSpider ID445444

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1'-[1,6-Hexandiylbis(oxy)]bis(2-chlor-4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis(2-chloro-4-methoxybenzene) [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis(2-chloro-4-méthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-[Hexane-1,6-diylbis(oxy)]bis(2-chloro-4-methoxybenzene)
Benzene, 1,1'-[1,6-hexanediylbis(oxy)]bis[2-chloro-4-methoxy- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS184362 [DBID]
AIDS-184362 [DBID]
SCH 48972 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 522.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 166.3±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45353.22
ACD/KOC (pH 5.5): 74951.88
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45353.22
ACD/KOC (pH 7.4): 74951.88
Polar Surface Area: 37 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 336.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.18E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002104
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6711  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6641
   Biowin6 (MITI Non-Linear Model):   0.3072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  9.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7130 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+006
      Log Koc:  6.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.506 (BCF = 3.209e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.636  hours
    Half-Life from Model Lake :      272.7  hours   (11.36 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0181          4.87         1000       
   Water     0.776           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement